methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate

C20H14ClF2N3O5 — CID 11733066

IUPACmethyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate
SMILESCOC(=O)/C(=N/OCF)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C20H14ClF2N3O5/c1-28-20(27)17(26-29-10-22)12-6-2-4-8-14(12)30-18-16(23)19(25-11-24-18)31-15-9-5-3-7-13(15)21/h2-9,11H,10H2,1H3/b26-17+
InChIKeyXKWBDUQJZRPBCA-YZSQISJMSA-N
MW449.80 g/mol
LogP4.67
Rot. Bonds8

About methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate

methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate (PubChem CID 11733066) has the molecular formula C20H14ClF2N3O5 and a molecular weight of 449.80 g/mol. Its IUPAC name is methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate
PubChem CID11733066
Molecular FormulaC20H14ClF2N3O5
Molecular Weight449.80 g/mol
Exact Mass449.06
IUPAC Namemethyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate
SMILESCOC(=O)/C(=N/OCF)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C20H14ClF2N3O5/c1-28-20(27)17(26-29-10-22)12-6-2-4-8-14(12)30-18-16(23)19(25-11-24-18)31-15-9-5-3-7-13(15)21/h2-9,11H,10H2,1H3/b26-17+
InChIKeyXKWBDUQJZRPBCA-YZSQISJMSA-N
XLogP4.67
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate?
The IUPAC name of methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate (CID 11733066) is methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate.
What is the SMILES notation for methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate?
The canonical SMILES for methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate is COC(=O)/C(=N/OCF)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F.
What is the InChIKey of methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate?
The InChIKey is XKWBDUQJZRPBCA-YZSQISJMSA-N. The full InChI is InChI=1S/C20H14ClF2N3O5/c1-28-20(27)17(26-29-10-22)12-6-2-4-8-14(12)30-18-16(23)19(25-11-24-18)31-15-9-5-3-7-13(15)21/h2-9,11H,10H2,1H3/b26-17+.
What are the key properties of methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate?
methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate has a molecular weight of 449.80 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-2-(fluoromethoxyimino)acetate is sourced from PubChem (CID 11733066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).